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4-Chloro-5-Methoxypyrimidine
CAS: 695-85-2 | C5H5ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
695-85-2
Molecular Formula:
C5H5ClN2O
Molecular Mass:
144.56 g/mol
Names and Synonyms:
4-Chloro-5-Methoxypyrimidine
Pyrimidine, 4-chloro-5-methoxy-
4-Chloro-5-methoxypyrimidine
Identifiers:
SMILES:
COc1cncnc1Cl
InChI:
InChI=1S/C5H5ClN2O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3
Key Properties
Melting Point
63-64 °C (sublm)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.56 g/mol | CAS Common Chemistry |
| 144.56099999999998 g/mol | RDKit | |
| 144.00904046 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=CN=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTMIYYREUVYVEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63-64 °C (sublm) | CAS Common Chemistry |
| Name | 4-Chloro-5-methoxypyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.010000000000005 Ų | RDKit |
| LogP | 1.1385999999999998 | RDKit |
| Molar Refractivity | 33.594 | RDKit |
